Protein-ligand Complex:
Protein (PDB ID: 3u9q - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL2220072)

GUID

https://w3id.org/psnpbind/variant/720/ligand/CHEMBL2220072

PDB ID

3u9q

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL2220072

Ligand Similarity* to the one in the experimentally obtained structure of the 3u9q complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.611321

Binding Affinity

  • Conformer 1: -4.9 Kcal/Mol
    Conformer 2: -4.6 Kcal/Mol
    Conformer 3: -4.5 Kcal/Mol

Binding Affinities Against Other 3u9q Variants

RA280H Conformer 1: -5.1 Kcal/Mol
RA280C Conformer 1: -4.6 Kcal/Mol
VA322G Conformer 1: -5.1 Kcal/Mol
LA353V Conformer 1: -5.2 Kcal/Mol
RA357Q Conformer 1: -5.9 Kcal/Mol
FA360L Conformer 1: -5.0 Kcal/Mol
GA361S Conformer 1: -4.9 Kcal/Mol
VA450M Conformer 1: -4.9 Kcal/Mol
VA450G Conformer 1: -4.8 Kcal/Mol
LA465F Conformer 1: -4.7 Kcal/Mol
HA466Y Conformer 1: -4.8 Kcal/Mol
HA466P Conformer 1: -5.4 Kcal/Mol
RA280L Conformer 1: -5.4 Kcal/Mol
GA284S Conformer 1: -5.1 Kcal/Mol
QA286P Conformer 1: -5.4 Kcal/Mol
RA288C Conformer 1: -6.3 Kcal/Mol
RA288H Conformer 1: -5.3 Kcal/Mol
VA290M Conformer 1: -5.0 Kcal/Mol
VA322I Conformer 1: -4.8 Kcal/Mol